1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

C20H21IN6O — CID 163790450

About 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (PubChem CID 163790450) has the molecular formula C20H21IN6O and a molecular weight of 488.33 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
• PubChem CID: 163790450
• Molecular Formula: C20H21IN6O
• Molecular Weight: 488.33 g/mol
• Exact Mass: 488.08
• IUPAC Name: 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(C3=CN(C)C=IC3)cc(-c3cccnc3)cc2[nH]1
• InChI: InChI=1S/C20H21IN6O/c1-3-23-20(28)26-19-24-17-8-14(13-5-4-6-22-10-13)7-16(18(17)25-19)15-9-21-12-27(2)11-15/h4-8,10-12H,3,9H2,1-2H3,(H3,23,24,25,26,28)
• InChIKey: MWGBEBBFTMEKNP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (CID 163790450) is 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(C3=CN(C)C=IC3)cc(-c3cccnc3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?

The InChIKey is MWGBEBBFTMEKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN6O/c1-3-23-20(28)26-19-24-17-8-14(13-5-4-6-22-10-13)7-16(18(17)25-19)15-9-21-12-27(2)11-15/h4-8,10-12H,3,9H2,1-2H3,(H3,23,24,25,26,28).

What are the key properties of 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?

1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 488.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 163790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).